(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one

C15H15F5N2O2 — CID 157249590

IUPAC(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one
SMILESCC(=O)c1cc(NCCCC(=O)/C=C/C(F)(F)C(F)(F)F)ccn1
InChIInChI=1S/C15H15F5N2O2/c1-10(23)13-9-11(5-8-22-13)21-7-2-3-12(24)4-6-14(16,17)15(18,19)20/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/b6-4+
InChIKeyAWELBPPIAWYIPL-GQCTYLIASA-N
MW350.29 g/mol
LogP3.80
Rot. Bonds8

About (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one

(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one (PubChem CID 157249590) has the molecular formula C15H15F5N2O2 and a molecular weight of 350.29 g/mol. Its IUPAC name is (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one.

Molecular Properties

Compound Name(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one
PubChem CID157249590
Molecular FormulaC15H15F5N2O2
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one
SMILESCC(=O)c1cc(NCCCC(=O)/C=C/C(F)(F)C(F)(F)F)ccn1
InChIInChI=1S/C15H15F5N2O2/c1-10(23)13-9-11(5-8-22-13)21-7-2-3-12(24)4-6-14(16,17)15(18,19)20/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/b6-4+
InChIKeyAWELBPPIAWYIPL-GQCTYLIASA-N
XLogP3.80
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(2-ethoxy-4-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
CID 157312807
(E)-1-[(4-ethoxy-2-pyridinyl)amino]-7,7-difluorooct-5-en-4-one
CID 161356801
methyl 4-(4,4,4-trifluorobutylamino)pyridine-2-carboxylate
CID 79040373
4-[3-(dimethylamino)propylamino]pyridine-2-carboxylic acid
CID 43143056
4-[2-(dimethylamino)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 109207266
methyl 4-[3-(dimethylamino)propylamino]pyridine-2-carboxylate
CID 66284614
methyl 3-[(2-carbamoyl-4-pyridinyl)amino]propanoate
CID 60926082
7-[(2-methoxycarbonyl-4-pyridinyl)amino]heptanoic acid
CID 66290880
4-[[3-(diethylamino)-3-oxopropyl]amino]-N-methylpyridine-2-carboxamide
CID 60926875
methyl 4-(3-methylsulfinylpropylamino)pyridine-2-carboxylate
CID 115657520
4,4,5,5,5-pentafluoro-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]pent-2-enamide
CID 123620341
tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one?
The IUPAC name of (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one (CID 157249590) is (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one.
What is the SMILES notation for (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one?
The canonical SMILES for (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one is CC(=O)c1cc(NCCCC(=O)/C=C/C(F)(F)C(F)(F)F)ccn1.
What is the InChIKey of (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one?
The InChIKey is AWELBPPIAWYIPL-GQCTYLIASA-N. The full InChI is InChI=1S/C15H15F5N2O2/c1-10(23)13-9-11(5-8-22-13)21-7-2-3-12(24)4-6-14(16,17)15(18,19)20/h4-6,8-9H,2-3,7H2,1H3,(H,21,22)/b6-4+.
What are the key properties of (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one?
(E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one has a molecular weight of 350.29 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2-acetyl-4-pyridinyl)amino]-7,7,8,8,8-pentafluorooct-5-en-4-one is sourced from PubChem (CID 157249590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).